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ALFAAESAR-ZINC01652288

 MMsINC code: MMs00021616
Type: Neutral
Formula: C4H9NO2
SMILES:   O(C(=O)CNC)C
InChI:   InChI=1/C4H9NO2/c1-5-3-4(6)7-2/h5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.23435  SlogP: -0.6212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512888  Sterimol/B1: 2.39986  Sterimol/B2: 2.62584  Sterimol/B3: 2.78768
  Sterimol/B4: 2.99911  Sterimol/L: 10.5972 
 
 Surface and Volume Properties
  Accessible surface: 291.434  Positive charged surface: 253.579  Negative charged surface: 37.855  Volume: 105.125
  Hydrophobic surface: 222.394  Hydrophilic surface: 69.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.